不同热力学条件下沸石择型吸附和分离的理论研究

项目名称： 不同热力学条件下沸石择型吸附和分离的理论研究

项目编号： No.21203118

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 孙迎新

作者单位： 上海应用技术学院

项目金额： 20万元

中文摘要： 提高沸石活性和寻找各种改性方法一直是国内外研究的热点。我国天然沸石储量相当丰富，但其孔径较小且通道易堵塞，相互连通程度较差，严重制约了它们的应用，必须对沸石进行改性。但目前沸石改性成本昂贵的问题使得改性技术大多仍处于实验室研究阶段，成为制约改性技术推广应用的主要瓶颈。本项目以几种典型沸石和典型工业应用型分子的吸附、扩散和分离为对象，使用分子动力学和蒙特卡罗模拟的计算化学方法系统研究如何提高沸石的择型性。内容包括：沸石的拓扑结构和孔道尺寸对择型性的影响；客体分子的不同尺寸和极性强弱对择型性的影响；不同的改性方法如何提高沸石择型性。我们的研究期望能为实验工作提供必要的理论依据和合理预测，减少实验经济成本。

中文关键词： 沸石；择型性；量子力学/分子力学；分子模拟；催化机理

英文摘要： Improving zeolite activity and finding various modification methods are the domestic and foreign research hotspots all the time. In China, there is an abundance of natural zeolite reserves but the small pore size, easy blockage of channels and poor connectivity between zeolite channels restrict the applications severely. Therefore, the zeolite modification is necessary. However, the current high cost of modification makes the technique of modification carried out only in laboratory, which becomes the main bottleneck for extensive practical applications. In present item, we employed molecular dynamics and Mont Carlo simulation methods to systematically study how to improve the zeolite shape selectivity by investigating adsorption, diffusion and separation of several typical zeolites and industrial application molecules. The contents are as follows: effects of different zeolite topological structures and pore sizes, different sizes and polarity strength of guest molecules and different zeolite modification methods on shape selectivity. Our studies are expected to provide necessary theoretical basis and reasonable predictions for experimental work and reduce experimental costs.

英文关键词： zeolite；selectivity；quantum mechanics / molecular mechanics；molecular simulation；catalytic mechanism